GENERAL INFO
| Title: | /AB-DB Tetracyclines - Tetracycline 0 Tetracyclines - Tetracycline 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499972 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H24N2O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1564.07948049 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1564.0794805 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1269 | -9.1586 | 4.5877 | 10.3052 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.3964 | -165.8763 | -205.7154 | -29.6186 | 44.6911 | -0.1741 |
Report data
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